REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1zkg_1_A DATA FIRST_RESID 1 DATA SEQUENCE VLSKRDAILK AAVEVFGKKG YDRATTDEIA EKAGVAKGLI FHYFKNKEEL DATA SEQUENCE YYQAYXSVTE KLQKEFENFL XKNRNRDIFD FXERWIEKKL EYSASHPEEA DATA SEQUENCE DFLITLVSVD EGLRKRILLD LEKSQRVFFD FVREKLKDLD LAEDVTEEIA DATA SEQUENCE LKFLXWFFSG FEEVYLRTYQ GKPELLKRDX NTLVEEVKVX LRILKKGXTK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.091 176.094 -0.006 0.000 1.182 1 V CA 0.000 62.297 62.300 -0.005 0.000 1.235 1 V CB 0.000 31.821 31.823 -0.004 0.000 1.184 2 L N 3.497 124.715 121.223 -0.008 0.000 2.485 2 L HA 0.299 4.639 4.340 -0.001 0.000 0.275 2 L C 1.275 178.140 176.870 -0.009 0.000 1.207 2 L CA 0.399 55.232 54.840 -0.011 0.000 0.855 2 L CB 1.086 43.135 42.059 -0.016 0.000 1.114 2 L HN 0.909 nan 8.230 nan 0.000 0.485 3 S N 2.496 118.188 115.700 -0.014 0.000 2.572 3 S HA 0.035 4.505 4.470 -0.001 0.000 0.267 3 S C 0.924 175.513 174.600 -0.017 0.000 1.361 3 S CA -0.386 57.805 58.200 -0.015 0.000 1.009 3 S CB 0.827 64.007 63.200 -0.033 0.000 0.888 3 S HN 0.625 nan 8.310 nan 0.000 0.553 4 K N 0.558 120.959 120.400 0.002 0.000 2.057 4 K HA -0.123 4.196 4.320 -0.001 0.000 0.207 4 K C 2.483 179.069 176.600 -0.023 0.000 1.049 4 K CA 1.106 57.411 56.287 0.030 0.000 0.931 4 K CB -0.258 32.313 32.500 0.118 0.000 0.714 4 K HN 0.525 nan 8.250 nan 0.000 0.440 5 R N 1.661 122.039 120.500 -0.202 0.000 2.083 5 R HA -0.170 4.170 4.340 -0.001 0.000 0.237 5 R C 1.239 177.501 176.300 -0.063 0.000 1.137 5 R CA 1.968 57.854 56.100 -0.356 0.000 0.951 5 R CB -0.340 29.570 30.300 -0.650 0.000 0.851 5 R HN 0.221 nan 8.270 nan 0.000 0.434 6 D N 0.097 120.461 120.400 -0.060 0.000 2.183 6 D HA -0.047 4.592 4.640 -0.001 0.000 0.203 6 D C 1.748 178.031 176.300 -0.028 0.000 0.969 6 D CA 1.226 55.209 54.000 -0.029 0.000 0.842 6 D CB -0.244 40.537 40.800 -0.031 0.000 0.957 6 D HN 0.313 nan 8.370 nan 0.000 0.484 7 A N 0.941 123.748 122.820 -0.022 0.000 1.933 7 A HA -0.143 4.177 4.320 -0.001 0.000 0.218 7 A C 2.329 179.899 177.584 -0.023 0.000 1.175 7 A CA 0.874 52.899 52.037 -0.021 0.000 0.628 7 A CB -0.699 18.296 19.000 -0.008 0.000 0.814 7 A HN 0.174 nan 8.150 nan 0.000 0.444 8 I N -0.476 120.101 120.570 0.011 0.000 2.252 8 I HA -0.247 3.923 4.170 -0.001 0.000 0.245 8 I C 2.347 178.422 176.117 -0.069 0.000 1.102 8 I CA 1.042 62.354 61.300 0.020 0.000 1.385 8 I CB -0.286 37.815 38.000 0.168 0.000 1.064 8 I HN 0.286 nan 8.210 nan 0.000 0.414 9 L N 0.431 121.607 121.223 -0.078 0.000 2.046 9 L HA -0.228 4.112 4.340 -0.001 0.000 0.208 9 L C 2.623 179.376 176.870 -0.194 0.000 1.077 9 L CA 1.378 56.110 54.840 -0.179 0.000 0.747 9 L CB -0.603 41.372 42.059 -0.141 0.000 0.896 9 L HN 0.202 nan 8.230 nan 0.000 0.432 10 K N 0.463 120.782 120.400 -0.135 0.000 2.009 10 K HA -0.241 4.079 4.320 -0.001 0.000 0.210 10 K C 2.158 178.668 176.600 -0.150 0.000 1.049 10 K CA 1.645 57.852 56.287 -0.133 0.000 0.929 10 K CB -0.175 32.275 32.500 -0.083 0.000 0.714 10 K HN 0.274 nan 8.250 nan 0.000 0.440 11 A N 0.904 123.647 122.820 -0.127 0.000 1.940 11 A HA -0.154 4.165 4.320 -0.001 0.000 0.219 11 A C 2.293 179.762 177.584 -0.190 0.000 1.176 11 A CA 2.044 54.001 52.037 -0.134 0.000 0.631 11 A CB -0.779 18.156 19.000 -0.108 0.000 0.814 11 A HN 0.526 nan 8.150 nan 0.000 0.446 12 A N -0.601 122.085 122.820 -0.224 0.000 1.902 12 A HA 0.020 4.339 4.320 -0.001 0.000 0.217 12 A C 2.232 179.667 177.584 -0.247 0.000 1.181 12 A CA 1.702 53.578 52.037 -0.268 0.000 0.623 12 A CB -0.971 17.923 19.000 -0.178 0.000 0.818 12 A HN 0.385 nan 8.150 nan 0.000 0.443 13 V N 0.262 119.919 119.914 -0.428 0.000 2.252 13 V HA -0.343 3.776 4.120 -0.001 0.000 0.249 13 V C 2.446 178.409 176.094 -0.219 0.000 1.056 13 V CA 2.543 64.438 62.300 -0.675 0.000 1.022 13 V CB -1.008 30.483 31.823 -0.555 0.000 0.641 13 V HN 0.678 nan 8.190 nan 0.000 0.445 14 E N -0.201 119.912 120.200 -0.145 0.000 2.033 14 E HA -0.214 4.135 4.350 -0.001 0.000 0.199 14 E C 2.217 178.800 176.600 -0.028 0.000 1.011 14 E CA 1.837 58.201 56.400 -0.061 0.000 0.815 14 E CB -0.400 29.254 29.700 -0.077 0.000 0.755 14 E HN 0.426 nan 8.360 nan 0.000 0.451 15 V N 0.666 120.518 119.914 -0.103 0.000 2.343 15 V HA -0.232 3.887 4.120 -0.001 0.000 0.247 15 V C 2.025 178.096 176.094 -0.037 0.000 1.051 15 V CA 1.621 63.845 62.300 -0.126 0.000 1.036 15 V CB -0.523 31.148 31.823 -0.253 0.000 0.654 15 V HN 0.175 nan 8.190 nan 0.000 0.451 16 F N 1.471 121.479 119.950 0.096 0.000 2.134 16 F HA -0.038 4.488 4.527 -0.001 0.000 0.299 16 F C 2.405 178.386 175.800 0.301 0.000 1.097 16 F CA 1.439 59.596 58.000 0.262 0.000 1.264 16 F CB -1.339 37.974 39.000 0.521 0.000 1.001 16 F HN 0.199 nan 8.300 nan 0.000 0.479 17 G N -1.085 108.004 108.800 0.482 0.000 2.422 17 G HA2 -0.238 3.721 3.960 -0.001 0.000 0.218 17 G HA3 -0.238 3.721 3.960 -0.001 0.000 0.218 17 G C 1.860 176.886 174.900 0.210 0.000 1.140 17 G CA 1.059 46.370 45.100 0.351 0.000 0.775 17 G HN 0.269 nan 8.290 nan 0.000 0.545 18 K N 0.305 120.798 120.400 0.154 0.000 2.098 18 K HA 0.126 4.446 4.320 -0.001 0.000 0.203 18 K C 2.397 179.052 176.600 0.092 0.000 1.051 18 K CA 1.218 57.560 56.287 0.092 0.000 0.957 18 K CB -0.203 32.325 32.500 0.047 0.000 0.738 18 K HN 0.422 nan 8.250 nan 0.000 0.447 19 K N -1.257 119.208 120.400 0.109 0.000 2.367 19 K HA 0.265 4.585 4.320 -0.001 0.000 0.195 19 K C 0.894 177.578 176.600 0.141 0.000 1.060 19 K CA 0.586 56.929 56.287 0.093 0.000 1.022 19 K CB 0.965 33.493 32.500 0.046 0.000 0.894 19 K HN 0.441 nan 8.250 nan 0.000 0.540 20 G N 1.503 110.440 108.800 0.228 0.000 2.781 20 G HA2 -0.344 3.615 3.960 -0.001 0.000 0.683 20 G HA3 -0.344 3.615 3.960 -0.001 0.000 0.683 20 G C 0.077 175.205 174.900 0.380 0.000 1.390 20 G CA -0.053 45.214 45.100 0.278 0.000 0.850 20 G HN 0.186 nan 8.290 nan 0.000 0.557 21 Y N 0.567 121.011 120.300 0.239 0.000 2.165 21 Y HA -0.090 4.459 4.550 -0.001 0.000 0.286 21 Y C 2.481 178.522 175.900 0.233 0.000 1.155 21 Y CA 2.973 61.213 58.100 0.234 0.000 1.164 21 Y CB -0.115 38.265 38.460 -0.133 0.000 0.978 21 Y HN 0.636 nan 8.280 nan 0.000 0.513 22 D N -1.429 119.075 120.400 0.173 0.000 2.137 22 D HA -0.090 4.550 4.640 -0.001 0.000 0.202 22 D C 2.229 178.538 176.300 0.015 0.000 0.970 22 D CA 1.271 55.319 54.000 0.079 0.000 0.837 22 D CB -0.088 40.795 40.800 0.138 0.000 0.981 22 D HN -0.002 nan 8.370 nan 0.000 0.475 23 R N 0.181 120.708 120.500 0.045 0.000 2.200 23 R HA 0.393 4.733 4.340 -0.001 0.000 0.208 23 R C 0.969 177.262 176.300 -0.011 0.000 1.033 23 R CA 0.421 56.534 56.100 0.022 0.000 1.000 23 R CB -0.733 29.588 30.300 0.036 0.000 0.906 23 R HN 0.267 nan 8.270 nan 0.000 0.462 24 A N 1.752 124.561 122.820 -0.018 0.000 2.511 24 A HA 0.375 4.695 4.320 -0.001 0.000 0.242 24 A C 0.691 178.176 177.584 -0.165 0.000 1.069 24 A CA 0.509 52.471 52.037 -0.125 0.000 0.763 24 A CB 0.089 18.952 19.000 -0.229 0.000 1.001 24 A HN 0.517 nan 8.150 nan 0.000 0.498 25 T N -1.345 113.110 114.554 -0.166 0.000 2.908 25 T HA 0.512 4.862 4.350 -0.001 0.000 0.290 25 T C 1.023 175.640 174.700 -0.137 0.000 1.034 25 T CA 0.107 62.145 62.100 -0.104 0.000 1.010 25 T CB 1.247 70.089 68.868 -0.043 0.000 1.068 25 T HN 1.007 nan 8.240 nan 0.000 0.481 26 T N -1.129 113.381 114.554 -0.073 0.000 2.915 26 T HA -0.083 4.267 4.350 -0.001 0.000 0.269 26 T C 1.327 175.978 174.700 -0.083 0.000 1.071 26 T CA 1.469 63.495 62.100 -0.123 0.000 1.132 26 T CB -0.635 68.135 68.868 -0.165 0.000 0.878 26 T HN 0.692 nan 8.240 nan 0.000 0.479 27 D N 1.417 121.804 120.400 -0.021 0.000 2.097 27 D HA -0.093 4.547 4.640 -0.001 0.000 0.195 27 D C 2.249 178.524 176.300 -0.042 0.000 0.989 27 D CA 1.237 55.231 54.000 -0.009 0.000 0.827 27 D CB -0.159 40.649 40.800 0.014 0.000 0.966 27 D HN 0.581 nan 8.370 nan 0.000 0.456 28 E N -0.319 119.843 120.200 -0.064 0.000 2.058 28 E HA -0.176 4.174 4.350 -0.001 0.000 0.194 28 E C 2.314 178.853 176.600 -0.102 0.000 0.997 28 E CA 0.947 57.299 56.400 -0.080 0.000 0.801 28 E CB -0.080 29.561 29.700 -0.099 0.000 0.746 28 E HN 0.424 nan 8.360 nan 0.000 0.450 29 I N 0.826 121.310 120.570 -0.144 0.000 2.226 29 I HA -0.255 3.915 4.170 -0.001 0.000 0.245 29 I C 2.515 178.573 176.117 -0.099 0.000 1.100 29 I CA 0.933 62.139 61.300 -0.158 0.000 1.374 29 I CB -0.322 37.541 38.000 -0.227 0.000 1.057 29 I HN 0.094 nan 8.210 nan 0.000 0.413 30 A N 0.108 122.881 122.820 -0.078 0.000 1.933 30 A HA -0.246 4.074 4.320 -0.001 0.000 0.218 30 A C 2.329 179.896 177.584 -0.028 0.000 1.175 30 A CA 1.765 53.778 52.037 -0.039 0.000 0.628 30 A CB -0.564 18.422 19.000 -0.024 0.000 0.814 30 A HN 0.485 nan 8.150 nan 0.000 0.444 31 E N -0.467 119.713 120.200 -0.034 0.000 2.072 31 E HA -0.213 4.137 4.350 -0.001 0.000 0.190 31 E C 1.990 178.570 176.600 -0.033 0.000 0.982 31 E CA 1.368 57.752 56.400 -0.027 0.000 0.803 31 E CB -0.043 29.641 29.700 -0.026 0.000 0.755 31 E HN 0.463 nan 8.360 nan 0.000 0.453 32 K N 0.395 120.766 120.400 -0.049 0.000 2.097 32 K HA -0.057 4.262 4.320 -0.001 0.000 0.206 32 K C 1.625 178.199 176.600 -0.044 0.000 1.049 32 K CA 1.293 57.549 56.287 -0.052 0.000 0.933 32 K CB -0.161 32.295 32.500 -0.074 0.000 0.717 32 K HN 0.138 nan 8.250 nan 0.000 0.442 33 A N -0.571 122.224 122.820 -0.040 0.000 2.072 33 A HA 0.240 4.560 4.320 -0.001 0.000 0.216 33 A C 1.329 178.908 177.584 -0.009 0.000 1.156 33 A CA 0.801 52.824 52.037 -0.024 0.000 0.701 33 A CB -0.500 18.492 19.000 -0.013 0.000 0.816 33 A HN 0.486 nan 8.150 nan 0.000 0.458 34 G N -0.925 107.870 108.800 -0.008 0.000 2.212 34 G HA2 0.002 3.962 3.960 -0.001 0.000 0.255 34 G HA3 0.002 3.962 3.960 -0.001 0.000 0.255 34 G C 0.148 175.054 174.900 0.010 0.000 1.062 34 G CA 0.677 45.776 45.100 -0.001 0.000 0.815 34 G HN 1.842 nan 8.290 nan 0.000 0.497 35 V N -3.766 116.157 119.914 0.015 0.000 3.102 35 V HA 0.987 5.106 4.120 -0.001 0.000 0.312 35 V C 0.513 176.621 176.094 0.023 0.000 1.135 35 V CA -0.715 61.603 62.300 0.029 0.000 1.022 35 V CB 1.663 33.521 31.823 0.059 0.000 1.056 35 V HN 1.868 nan 8.190 nan 0.000 0.436 36 A N 1.098 123.933 122.820 0.026 0.000 2.440 36 A HA 0.373 4.692 4.320 -0.001 0.000 0.251 36 A C 1.159 178.769 177.584 0.042 0.000 1.089 36 A CA 0.324 52.378 52.037 0.028 0.000 0.779 36 A CB 0.217 19.229 19.000 0.020 0.000 1.022 36 A HN 1.090 nan 8.150 nan 0.000 0.492 37 K N 2.159 122.592 120.400 0.056 0.000 2.113 37 K HA -0.182 4.138 4.320 -0.001 0.000 0.208 37 K C 1.841 178.529 176.600 0.148 0.000 1.047 37 K CA 1.852 58.187 56.287 0.080 0.000 0.928 37 K CB -0.376 32.202 32.500 0.130 0.000 0.716 37 K HN 0.864 nan 8.250 nan 0.000 0.446 38 G N 1.172 110.075 108.800 0.173 0.000 2.448 38 G HA2 -0.237 3.723 3.960 -0.001 0.000 0.219 38 G HA3 -0.237 3.723 3.960 -0.001 0.000 0.219 38 G C 1.336 176.332 174.900 0.161 0.000 1.127 38 G CA 0.512 45.747 45.100 0.225 0.000 0.766 38 G HN 0.266 nan 8.290 nan 0.000 0.552 39 L N 0.670 121.934 121.223 0.069 0.000 2.131 39 L HA 0.101 4.441 4.340 -0.001 0.000 0.210 39 L C 2.655 179.588 176.870 0.104 0.000 1.092 39 L CA 1.093 55.950 54.840 0.028 0.000 0.759 39 L CB -0.275 41.815 42.059 0.051 0.000 0.903 39 L HN 0.256 nan 8.230 nan 0.000 0.435 40 I N -1.528 119.078 120.570 0.060 0.000 2.142 40 I HA -0.334 3.836 4.170 -0.001 0.000 0.240 40 I C 2.069 178.193 176.117 0.012 0.000 1.078 40 I CA 1.485 62.801 61.300 0.027 0.000 1.343 40 I CB -0.386 37.450 38.000 -0.274 0.000 1.046 40 I HN 0.149 nan 8.210 nan 0.000 0.405 41 F N -0.186 119.875 119.950 0.186 0.000 2.325 41 F HA -0.160 4.367 4.527 -0.001 0.000 0.299 41 F C 2.561 178.405 175.800 0.073 0.000 1.090 41 F CA 1.429 59.517 58.000 0.146 0.000 1.392 41 F CB -1.145 37.919 39.000 0.107 0.000 1.053 41 F HN 0.140 nan 8.300 nan 0.000 0.521 42 H N -0.972 118.149 119.070 0.086 0.000 2.352 42 H HA -0.234 4.322 4.556 -0.001 0.000 0.299 42 H C 1.734 176.929 175.328 -0.221 0.000 1.097 42 H CA 2.194 58.168 56.048 -0.122 0.000 1.311 42 H CB -0.379 29.207 29.762 -0.294 0.000 1.377 42 H HN 0.214 nan 8.280 nan 0.000 0.504 43 Y N -1.403 118.764 120.300 -0.222 0.000 2.448 43 Y HA 0.184 4.734 4.550 -0.001 0.000 0.289 43 Y C -0.115 175.265 175.900 -0.867 0.000 1.114 43 Y CA 0.146 57.861 58.100 -0.642 0.000 1.235 43 Y CB 0.387 38.339 38.460 -0.847 0.000 1.045 43 Y HN 0.046 nan 8.280 nan 0.000 0.554 44 F N -1.658 118.402 119.950 0.183 0.000 2.547 44 F HA 0.307 4.834 4.527 -0.001 0.000 0.316 44 F C 0.972 176.885 175.800 0.189 0.000 1.121 44 F CA -1.526 56.573 58.000 0.165 0.000 0.911 44 F CB 1.617 40.707 39.000 0.151 0.000 1.179 44 F HN -0.527 nan 8.300 nan 0.000 0.443 45 K N 2.286 122.879 120.400 0.322 0.000 2.020 45 K HA -0.148 4.172 4.320 -0.001 0.000 0.212 45 K C 0.313 177.141 176.600 0.381 0.000 1.050 45 K CA 2.494 58.939 56.287 0.265 0.000 0.929 45 K CB -0.821 31.794 32.500 0.192 0.000 0.714 45 K HN 0.985 nan 8.250 nan 0.000 0.443 46 N N -3.044 115.897 118.700 0.401 0.000 3.364 46 N HA 0.208 4.947 4.740 -0.001 0.000 0.294 46 N C 0.301 176.044 175.510 0.389 0.000 1.562 46 N CA -0.535 52.789 53.050 0.456 0.000 0.862 46 N CB 0.399 39.080 38.487 0.324 0.000 1.691 46 N HN -0.047 nan 8.380 nan 0.000 0.572 47 K N -0.236 120.392 120.400 0.381 0.000 2.063 47 K HA -0.146 4.173 4.320 -0.001 0.000 0.208 47 K C 1.264 178.150 176.600 0.476 0.000 1.048 47 K CA 1.669 58.179 56.287 0.373 0.000 0.928 47 K CB -0.101 32.564 32.500 0.276 0.000 0.713 47 K HN 0.650 nan 8.250 nan 0.000 0.442 48 E N 0.097 120.556 120.200 0.432 0.000 2.106 48 E HA -0.214 4.135 4.350 -0.001 0.000 0.192 48 E C 1.773 178.581 176.600 0.347 0.000 0.984 48 E CA 1.169 57.797 56.400 0.381 0.000 0.806 48 E CB 0.132 29.970 29.700 0.231 0.000 0.750 48 E HN 0.199 nan 8.360 nan 0.000 0.458 49 E N 0.359 120.749 120.200 0.317 0.000 2.152 49 E HA -0.136 4.213 4.350 -0.001 0.000 0.192 49 E C 1.899 178.700 176.600 0.334 0.000 0.983 49 E CA 0.387 56.986 56.400 0.331 0.000 0.818 49 E CB -0.201 29.682 29.700 0.306 0.000 0.758 49 E HN 0.226 nan 8.360 nan 0.000 0.467 50 L N -0.124 121.258 121.223 0.265 0.000 2.046 50 L HA -0.132 4.208 4.340 -0.001 0.000 0.208 50 L C 2.115 179.053 176.870 0.112 0.000 1.077 50 L CA 1.881 56.716 54.840 -0.009 0.000 0.747 50 L CB -0.932 41.157 42.059 0.051 0.000 0.896 50 L HN 0.293 nan 8.230 nan 0.000 0.432 51 Y N -1.352 119.064 120.300 0.194 0.000 2.114 51 Y HA -0.346 4.204 4.550 -0.001 0.000 0.284 51 Y C 2.565 178.586 175.900 0.202 0.000 1.143 51 Y CA 2.191 60.343 58.100 0.087 0.000 1.135 51 Y CB -0.700 37.725 38.460 -0.059 0.000 0.980 51 Y HN 0.363 nan 8.280 nan 0.000 0.499 52 Y N 1.102 121.553 120.300 0.251 0.000 2.069 52 Y HA -0.371 4.179 4.550 -0.001 0.000 0.278 52 Y C 2.435 178.402 175.900 0.111 0.000 1.175 52 Y CA 2.497 60.694 58.100 0.162 0.000 1.134 52 Y CB -0.635 37.912 38.460 0.144 0.000 0.965 52 Y HN 0.212 nan 8.280 nan 0.000 0.498 53 Q N -0.141 119.679 119.800 0.033 0.000 2.119 53 Q HA -0.109 4.231 4.340 -0.001 0.000 0.201 53 Q C 2.560 178.465 176.000 -0.158 0.000 0.972 53 Q CA 1.313 57.070 55.803 -0.078 0.000 0.847 53 Q CB -0.878 27.906 28.738 0.076 0.000 0.903 53 Q HN 0.632 nan 8.270 nan 0.000 0.433 54 A N 0.112 122.820 122.820 -0.188 0.000 1.902 54 A HA -0.159 4.161 4.320 -0.001 0.000 0.217 54 A C 1.163 178.673 177.584 -0.123 0.000 1.181 54 A CA 0.633 52.523 52.037 -0.246 0.000 0.623 54 A CB -0.734 18.049 19.000 -0.362 0.000 0.818 54 A HN 0.294 nan 8.150 nan 0.000 0.443 58 V N 3.768 123.637 119.914 -0.075 0.000 2.270 58 V HA -0.119 4.001 4.120 -0.001 0.000 0.245 58 V C 3.290 179.347 176.094 -0.061 0.000 1.043 58 V CA 2.708 64.970 62.300 -0.062 0.000 1.014 58 V CB -1.404 30.374 31.823 -0.074 0.000 0.645 58 V HN 0.905 nan 8.190 nan 0.000 0.447 59 T N -1.584 112.934 114.554 -0.061 0.000 2.833 59 T HA -0.231 4.118 4.350 -0.001 0.000 0.269 59 T C 1.619 176.304 174.700 -0.025 0.000 1.054 59 T CA 1.755 63.837 62.100 -0.030 0.000 1.135 59 T CB -0.450 68.438 68.868 0.034 0.000 0.869 59 T HN 0.578 nan 8.240 nan 0.000 0.466 60 E N 0.876 121.063 120.200 -0.022 0.000 2.153 60 E HA -0.061 4.289 4.350 -0.001 0.000 0.194 60 E C 2.322 178.907 176.600 -0.024 0.000 0.988 60 E CA 0.771 57.161 56.400 -0.016 0.000 0.811 60 E CB -0.092 29.601 29.700 -0.012 0.000 0.746 60 E HN 0.535 nan 8.360 nan 0.000 0.466 61 K N 0.806 121.186 120.400 -0.033 0.000 1.985 61 K HA -0.136 4.183 4.320 -0.001 0.000 0.210 61 K C 2.157 178.701 176.600 -0.093 0.000 1.047 61 K CA 0.980 57.246 56.287 -0.036 0.000 0.932 61 K CB -0.110 32.388 32.500 -0.004 0.000 0.716 61 K HN 0.085 nan 8.250 nan 0.000 0.439 62 L N 1.220 122.357 121.223 -0.143 0.000 2.043 62 L HA -0.272 4.068 4.340 -0.001 0.000 0.212 62 L C 2.812 179.639 176.870 -0.070 0.000 1.075 62 L CA 1.736 56.451 54.840 -0.210 0.000 0.752 62 L CB -0.618 41.332 42.059 -0.181 0.000 0.891 62 L HN 0.422 nan 8.230 nan 0.000 0.432 63 Q N 0.403 120.184 119.800 -0.032 0.000 2.245 63 Q HA -0.157 4.182 4.340 -0.001 0.000 0.201 63 Q C 2.299 178.308 176.000 0.015 0.000 0.955 63 Q CA 1.523 57.335 55.803 0.015 0.000 0.870 63 Q CB -0.180 28.570 28.738 0.020 0.000 0.945 63 Q HN 0.410 nan 8.270 nan 0.000 0.461 64 K N 1.696 122.088 120.400 -0.013 0.000 2.002 64 K HA -0.180 4.139 4.320 -0.001 0.000 0.209 64 K C 1.859 178.440 176.600 -0.031 0.000 1.048 64 K CA 1.718 57.991 56.287 -0.023 0.000 0.930 64 K CB -1.578 30.911 32.500 -0.018 0.000 0.714 64 K HN 0.418 nan 8.250 nan 0.000 0.438 65 E N -0.291 119.898 120.200 -0.019 0.000 2.048 65 E HA -0.216 4.133 4.350 -0.001 0.000 0.202 65 E C 1.887 178.489 176.600 0.004 0.000 1.021 65 E CA 1.895 58.310 56.400 0.026 0.000 0.825 65 E CB -0.733 28.972 29.700 0.008 0.000 0.756 65 E HN 0.679 nan 8.360 nan 0.000 0.454 66 F N 1.237 121.037 119.950 -0.250 0.000 2.126 66 F HA -0.105 4.422 4.527 -0.001 0.000 0.299 66 F C 2.293 177.913 175.800 -0.301 0.000 1.096 66 F CA 2.377 59.989 58.000 -0.647 0.000 1.255 66 F CB -0.434 38.045 39.000 -0.867 0.000 0.997 66 F HN 0.234 nan 8.300 nan 0.000 0.479 67 E N -0.079 119.886 120.200 -0.391 0.000 2.208 67 E HA -0.193 4.157 4.350 -0.001 0.000 0.193 67 E C 1.825 178.231 176.600 -0.322 0.000 0.988 67 E CA 1.135 57.299 56.400 -0.393 0.000 0.828 67 E CB -0.219 29.387 29.700 -0.157 0.000 0.763 67 E HN 0.632 nan 8.360 nan 0.000 0.478 68 N N 0.368 118.941 118.700 -0.212 0.000 2.135 68 N HA -0.205 4.534 4.740 -0.001 0.000 0.186 68 N C 1.642 177.044 175.510 -0.181 0.000 1.027 68 N CA 0.959 53.919 53.050 -0.150 0.000 0.849 68 N CB -0.917 37.529 38.487 -0.068 0.000 1.002 68 N HN 0.142 nan 8.380 nan 0.000 0.425 69 F N 1.102 120.855 119.950 -0.327 0.000 2.063 69 F HA -0.098 4.429 4.527 -0.001 0.000 0.298 69 F C 1.327 176.876 175.800 -0.419 0.000 1.109 69 F CA 0.715 58.513 58.000 -0.337 0.000 1.212 69 F CB -0.554 38.241 39.000 -0.341 0.000 0.973 69 F HN 0.167 nan 8.300 nan 0.000 0.480 73 N N 2.746 121.190 118.700 -0.428 0.000 2.421 73 N HA -0.035 4.704 4.740 -0.001 0.000 0.201 73 N C 1.220 176.718 175.510 -0.019 0.000 1.198 73 N CA 0.158 52.990 53.050 -0.364 0.000 0.838 73 N CB 0.350 38.320 38.487 -0.862 0.000 1.011 73 N HN 0.243 nan 8.380 nan 0.000 0.463 74 R N 2.594 123.075 120.500 -0.032 0.000 2.369 74 R HA -0.203 4.137 4.340 -0.001 0.000 0.208 74 R C 0.625 177.018 176.300 0.154 0.000 1.030 74 R CA 2.297 58.404 56.100 0.011 0.000 0.812 74 R CB -0.354 29.889 30.300 -0.096 0.000 0.765 74 R HN 0.284 nan 8.270 nan 0.000 0.441 75 N N 1.140 119.899 118.700 0.099 0.000 3.111 75 N HA 0.036 4.776 4.740 -0.001 0.000 0.302 75 N C -0.760 174.812 175.510 0.104 0.000 1.317 75 N CA 0.001 53.117 53.050 0.110 0.000 1.151 75 N CB 0.082 38.605 38.487 0.060 0.000 1.456 75 N HN 0.194 nan 8.380 nan 0.000 0.547 76 R N -0.155 120.449 120.500 0.174 0.000 2.649 76 R HA 0.101 4.440 4.340 -0.001 0.000 0.270 76 R C -0.198 176.194 176.300 0.155 0.000 1.105 76 R CA -0.721 55.485 56.100 0.177 0.000 1.193 76 R CB 0.325 30.779 30.300 0.257 0.000 1.120 76 R HN 0.433 nan 8.270 nan 0.000 0.561 77 D N 0.602 121.089 120.400 0.144 0.000 2.472 77 D HA -0.117 4.523 4.640 -0.001 0.000 0.237 77 D C 0.923 177.312 176.300 0.150 0.000 1.141 77 D CA 0.034 54.111 54.000 0.130 0.000 0.875 77 D CB 0.625 41.530 40.800 0.175 0.000 1.192 77 D HN 0.365 nan 8.370 nan 0.000 0.450 78 I N 3.284 123.843 120.570 -0.019 0.000 2.394 78 I HA -0.110 4.059 4.170 -0.001 0.000 0.251 78 I C 1.343 177.428 176.117 -0.052 0.000 1.136 78 I CA 1.300 62.507 61.300 -0.155 0.000 1.425 78 I CB -0.313 37.394 38.000 -0.489 0.000 1.079 78 I HN 0.502 nan 8.210 nan 0.000 0.425 79 F N 0.196 120.266 119.950 0.200 0.000 2.293 79 F HA -0.085 4.442 4.527 -0.001 0.000 0.297 79 F C 2.305 178.261 175.800 0.260 0.000 1.089 79 F CA 1.377 59.512 58.000 0.225 0.000 1.377 79 F CB -0.833 38.258 39.000 0.152 0.000 1.051 79 F HN 0.128 nan 8.300 nan 0.000 0.511 80 D N -0.096 120.541 120.400 0.395 0.000 2.084 80 D HA -0.175 4.464 4.640 -0.001 0.000 0.196 80 D C 1.156 177.686 176.300 0.384 0.000 0.985 80 D CA 0.475 54.671 54.000 0.327 0.000 0.826 80 D CB -0.355 40.598 40.800 0.254 0.000 0.978 80 D HN 0.011 nan 8.370 nan 0.000 0.456 84 R N 0.643 121.266 120.500 0.205 0.000 2.062 84 R HA 0.019 4.359 4.340 -0.001 0.000 0.229 84 R C 2.213 178.526 176.300 0.022 0.000 1.128 84 R CA 1.598 57.819 56.100 0.201 0.000 0.960 84 R CB -0.402 30.126 30.300 0.381 0.000 0.855 84 R HN 0.303 nan 8.270 nan 0.000 0.432 85 W N 1.775 122.838 121.300 -0.395 0.000 2.318 85 W HA -0.250 4.410 4.660 -0.000 0.000 0.313 85 W C 1.563 177.776 176.519 -0.511 0.000 1.221 85 W CA 1.468 58.272 57.345 -0.902 0.000 1.266 85 W CB -0.206 28.766 29.460 -0.812 0.000 1.150 85 W HN 0.050 nan 8.180 nan 0.000 0.496 86 I N 0.702 120.945 120.570 -0.546 0.000 2.361 86 I HA -0.290 3.879 4.170 -0.001 0.000 0.251 86 I C 2.293 178.101 176.117 -0.514 0.000 1.133 86 I CA 1.633 62.544 61.300 -0.649 0.000 1.413 86 I CB -0.553 37.245 38.000 -0.338 0.000 1.073 86 I HN -0.019 nan 8.210 nan 0.000 0.424 87 E N 0.781 120.793 120.200 -0.313 0.000 2.072 87 E HA -0.184 4.166 4.350 -0.001 0.000 0.191 87 E C 2.384 178.820 176.600 -0.273 0.000 0.985 87 E CA 1.166 57.444 56.400 -0.204 0.000 0.801 87 E CB 0.117 29.773 29.700 -0.073 0.000 0.750 87 E HN 0.057 nan 8.360 nan 0.000 0.452 88 K N 0.173 120.350 120.400 -0.372 0.000 2.002 88 K HA -0.157 4.163 4.320 -0.001 0.000 0.209 88 K C 2.144 178.424 176.600 -0.534 0.000 1.048 88 K CA 1.695 57.761 56.287 -0.369 0.000 0.930 88 K CB -0.459 31.835 32.500 -0.343 0.000 0.714 88 K HN 0.241 nan 8.250 nan 0.000 0.438 89 K N 0.303 120.095 120.400 -1.013 0.000 2.059 89 K HA -0.153 4.166 4.320 -0.001 0.000 0.212 89 K C 2.203 178.507 176.600 -0.494 0.000 1.050 89 K CA 1.974 57.697 56.287 -0.940 0.000 0.927 89 K CB -0.320 31.385 32.500 -1.324 0.000 0.714 89 K HN 0.175 nan 8.250 nan 0.000 0.447 90 L N 0.639 121.596 121.223 -0.443 0.000 2.017 90 L HA -0.206 4.134 4.340 -0.001 0.000 0.208 90 L C 2.400 179.198 176.870 -0.120 0.000 1.073 90 L CA 1.606 56.293 54.840 -0.254 0.000 0.745 90 L CB -0.450 41.496 42.059 -0.188 0.000 0.894 90 L HN 0.330 nan 8.230 nan 0.000 0.432 91 E N -0.932 119.204 120.200 -0.106 0.000 2.110 91 E HA -0.268 4.082 4.350 -0.001 0.000 0.193 91 E C 2.003 178.623 176.600 0.034 0.000 0.988 91 E CA 1.403 57.783 56.400 -0.034 0.000 0.804 91 E CB -0.187 29.498 29.700 -0.025 0.000 0.745 91 E HN 0.432 nan 8.360 nan 0.000 0.458 92 Y N 1.209 121.452 120.300 -0.094 0.000 2.114 92 Y HA -0.263 4.287 4.550 -0.000 0.000 0.284 92 Y C 2.786 178.717 175.900 0.051 0.000 1.143 92 Y CA 1.820 59.908 58.100 -0.020 0.000 1.135 92 Y CB -0.364 37.974 38.460 -0.203 0.000 0.980 92 Y HN -0.080 nan 8.280 nan 0.000 0.499 93 S N -0.184 115.589 115.700 0.122 0.000 2.387 93 S HA -0.271 4.198 4.470 -0.001 0.000 0.230 93 S C 2.161 176.779 174.600 0.030 0.000 1.035 93 S CA 1.359 59.605 58.200 0.077 0.000 1.014 93 S CB -0.784 62.450 63.200 0.056 0.000 0.836 93 S HN 0.630 nan 8.310 nan 0.000 0.466 94 A N 0.720 123.539 122.820 -0.001 0.000 1.929 94 A HA -0.008 4.312 4.320 -0.001 0.000 0.216 94 A C 2.319 179.862 177.584 -0.069 0.000 1.176 94 A CA 1.876 53.890 52.037 -0.037 0.000 0.628 94 A CB -0.792 18.178 19.000 -0.050 0.000 0.816 94 A HN 0.757 nan 8.150 nan 0.000 0.444 95 S N -1.334 114.314 115.700 -0.088 0.000 2.528 95 S HA 0.035 4.505 4.470 -0.001 0.000 0.219 95 S C 0.335 174.670 174.600 -0.442 0.000 0.985 95 S CA 0.330 58.395 58.200 -0.225 0.000 0.914 95 S CB -0.413 62.648 63.200 -0.232 0.000 0.776 95 S HN 0.602 nan 8.310 nan 0.000 0.526 96 H N 1.898 120.788 119.070 -0.300 0.000 2.328 96 H HA 0.370 4.926 4.556 -0.001 0.000 0.230 96 H C -2.018 173.223 175.328 -0.146 0.000 1.481 96 H CA -1.724 54.148 56.048 -0.292 0.000 1.306 96 H CB 0.840 30.269 29.762 -0.556 0.000 1.531 96 H HN 0.282 nan 8.280 nan 0.000 0.533 97 P HA -0.105 nan 4.420 nan 0.000 0.222 97 P C 0.920 178.238 177.300 0.030 0.000 1.153 97 P CA 0.918 64.019 63.100 0.002 0.000 0.798 97 P CB 0.746 32.434 31.700 -0.020 0.000 0.796 98 E N 0.678 120.888 120.200 0.016 0.000 2.058 98 E HA -0.192 4.157 4.350 -0.001 0.000 0.194 98 E C 2.069 178.727 176.600 0.096 0.000 0.997 98 E CA 1.186 57.611 56.400 0.041 0.000 0.801 98 E CB -0.341 29.360 29.700 0.001 0.000 0.746 98 E HN 0.435 nan 8.360 nan 0.000 0.450 99 E N 0.758 121.011 120.200 0.090 0.000 2.051 99 E HA -0.214 4.136 4.350 -0.001 0.000 0.192 99 E C 2.163 178.844 176.600 0.133 0.000 0.991 99 E CA 0.928 57.408 56.400 0.133 0.000 0.799 99 E CB -0.191 29.573 29.700 0.106 0.000 0.748 99 E HN 0.246 nan 8.360 nan 0.000 0.449 100 A N 1.931 124.809 122.820 0.097 0.000 1.873 100 A HA -0.288 4.032 4.320 -0.001 0.000 0.218 100 A C 1.821 179.455 177.584 0.084 0.000 1.193 100 A CA 2.127 54.214 52.037 0.083 0.000 0.629 100 A CB -0.703 18.347 19.000 0.083 0.000 0.826 100 A HN 0.119 nan 8.150 nan 0.000 0.447 101 D N -1.298 119.164 120.400 0.103 0.000 2.116 101 D HA -0.167 4.473 4.640 -0.001 0.000 0.193 101 D C 1.595 177.996 176.300 0.169 0.000 0.998 101 D CA 1.550 55.623 54.000 0.122 0.000 0.836 101 D CB -0.434 40.442 40.800 0.127 0.000 0.951 101 D HN 0.452 nan 8.370 nan 0.000 0.449 102 F N 1.198 121.176 119.950 0.047 0.000 2.051 102 F HA -0.126 4.400 4.527 -0.001 0.000 0.296 102 F C 2.156 177.978 175.800 0.036 0.000 1.122 102 F CA 1.170 59.200 58.000 0.050 0.000 1.201 102 F CB -0.706 38.278 39.000 -0.027 0.000 0.978 102 F HN -0.093 nan 8.300 nan 0.000 0.472 103 L N 0.085 121.100 121.223 -0.348 0.000 2.051 103 L HA -0.310 4.029 4.340 -0.001 0.000 0.214 103 L C 2.545 179.365 176.870 -0.084 0.000 1.076 103 L CA 1.025 55.631 54.840 -0.390 0.000 0.758 103 L CB -0.930 41.017 42.059 -0.188 0.000 0.890 103 L HN 0.212 nan 8.230 nan 0.000 0.433 104 I N 0.437 120.992 120.570 -0.025 0.000 2.502 104 I HA -0.263 3.906 4.170 -0.001 0.000 0.258 104 I C 2.575 178.716 176.117 0.040 0.000 1.172 104 I CA 2.165 63.483 61.300 0.030 0.000 1.430 104 I CB -1.232 36.797 38.000 0.048 0.000 1.086 104 I HN 0.496 nan 8.210 nan 0.000 0.440 105 T N -1.641 112.939 114.554 0.044 0.000 3.072 105 T HA -0.112 4.237 4.350 -0.001 0.000 0.266 105 T C 1.869 176.593 174.700 0.040 0.000 1.127 105 T CA 0.263 62.414 62.100 0.085 0.000 1.107 105 T CB -0.556 68.430 68.868 0.198 0.000 0.910 105 T HN 0.209 nan 8.240 nan 0.000 0.513 106 L N 1.508 122.770 121.223 0.064 0.000 2.127 106 L HA -0.022 4.317 4.340 -0.001 0.000 0.211 106 L C 2.456 179.272 176.870 -0.090 0.000 1.089 106 L CA 1.193 56.024 54.840 -0.016 0.000 0.757 106 L CB -0.699 41.337 42.059 -0.039 0.000 0.899 106 L HN 0.167 nan 8.230 nan 0.000 0.434 107 V N -0.459 119.427 119.914 -0.048 0.000 2.282 107 V HA -0.286 3.833 4.120 -0.001 0.000 0.249 107 V C 2.284 178.332 176.094 -0.076 0.000 1.057 107 V CA 1.928 64.197 62.300 -0.052 0.000 1.032 107 V CB -0.995 30.816 31.823 -0.021 0.000 0.645 107 V HN 0.779 nan 8.190 nan 0.000 0.447 108 S N -1.435 114.220 115.700 -0.075 0.000 2.743 108 S HA 0.239 4.709 4.470 -0.001 0.000 0.230 108 S C 0.091 174.592 174.600 -0.166 0.000 0.950 108 S CA -0.232 57.923 58.200 -0.074 0.000 0.976 108 S CB -0.074 63.121 63.200 -0.008 0.000 0.779 108 S HN 0.186 nan 8.310 nan 0.000 0.487 109 V N 1.946 121.698 119.914 -0.271 0.000 2.667 109 V HA 0.327 4.447 4.120 -0.001 0.000 0.308 109 V C 0.026 175.912 176.094 -0.346 0.000 1.048 109 V CA -0.980 61.029 62.300 -0.485 0.000 0.928 109 V CB 1.630 33.020 31.823 -0.722 0.000 1.004 109 V HN 0.407 nan 8.190 nan 0.000 0.444 110 D N 2.697 122.867 120.400 -0.382 0.000 2.703 110 D HA -0.111 4.528 4.640 -0.001 0.000 0.225 110 D C 1.195 177.382 176.300 -0.188 0.000 1.119 110 D CA 0.588 54.446 54.000 -0.237 0.000 0.845 110 D CB 0.867 41.530 40.800 -0.228 0.000 1.182 110 D HN 0.527 nan 8.370 nan 0.000 0.493 111 E N 2.851 122.975 120.200 -0.127 0.000 2.077 111 E HA -0.114 4.235 4.350 -0.001 0.000 0.193 111 E C 2.017 178.559 176.600 -0.097 0.000 0.989 111 E CA 1.270 57.608 56.400 -0.103 0.000 0.800 111 E CB -0.629 29.026 29.700 -0.074 0.000 0.746 111 E HN 0.726 nan 8.360 nan 0.000 0.452 112 G N 1.487 110.233 108.800 -0.089 0.000 2.459 112 G HA2 -0.273 3.687 3.960 -0.001 0.000 0.217 112 G HA3 -0.273 3.687 3.960 -0.001 0.000 0.217 112 G C 1.620 176.464 174.900 -0.093 0.000 1.183 112 G CA 1.008 46.060 45.100 -0.080 0.000 0.776 112 G HN 0.282 nan 8.290 nan 0.000 0.552 113 L N 0.681 121.837 121.223 -0.112 0.000 2.043 113 L HA -0.031 4.308 4.340 -0.001 0.000 0.212 113 L C 2.710 179.521 176.870 -0.098 0.000 1.075 113 L CA 2.321 57.098 54.840 -0.105 0.000 0.752 113 L CB -0.530 41.437 42.059 -0.154 0.000 0.891 113 L HN 0.271 nan 8.230 nan 0.000 0.432 114 R N -1.248 119.170 120.500 -0.137 0.000 2.115 114 R HA -0.125 4.215 4.340 -0.001 0.000 0.226 114 R C 2.238 178.477 176.300 -0.102 0.000 1.100 114 R CA 1.237 57.253 56.100 -0.141 0.000 0.980 114 R CB 0.065 30.276 30.300 -0.148 0.000 0.875 114 R HN 0.246 nan 8.270 nan 0.000 0.445 115 K N 0.195 120.549 120.400 -0.078 0.000 2.007 115 K HA -0.071 4.249 4.320 -0.001 0.000 0.206 115 K C 2.014 178.592 176.600 -0.037 0.000 1.047 115 K CA 1.403 57.658 56.287 -0.054 0.000 0.937 115 K CB -0.608 31.863 32.500 -0.048 0.000 0.718 115 K HN 0.372 nan 8.250 nan 0.000 0.438 116 R N 0.669 121.145 120.500 -0.040 0.000 2.112 116 R HA -0.141 4.199 4.340 -0.001 0.000 0.242 116 R C 2.286 178.622 176.300 0.061 0.000 1.137 116 R CA 2.313 58.402 56.100 -0.019 0.000 0.944 116 R CB -0.602 29.641 30.300 -0.096 0.000 0.857 116 R HN 0.367 nan 8.270 nan 0.000 0.435 117 I N 0.425 121.024 120.570 0.049 0.000 2.315 117 I HA -0.252 3.917 4.170 -0.001 0.000 0.248 117 I C 2.152 178.239 176.117 -0.050 0.000 1.117 117 I CA 0.927 62.228 61.300 0.002 0.000 1.404 117 I CB -0.130 37.721 38.000 -0.249 0.000 1.071 117 I HN 0.237 nan 8.210 nan 0.000 0.419 118 L N 0.026 121.215 121.223 -0.057 0.000 2.093 118 L HA -0.204 4.135 4.340 -0.001 0.000 0.208 118 L C 2.489 179.360 176.870 0.001 0.000 1.085 118 L CA 1.220 56.039 54.840 -0.036 0.000 0.755 118 L CB -0.426 41.609 42.059 -0.040 0.000 0.904 118 L HN 0.238 nan 8.230 nan 0.000 0.435 119 L N -0.411 120.819 121.223 0.011 0.000 2.013 119 L HA -0.283 4.057 4.340 -0.001 0.000 0.212 119 L C 2.187 179.083 176.870 0.044 0.000 1.073 119 L CA 1.339 56.194 54.840 0.026 0.000 0.753 119 L CB -0.745 41.330 42.059 0.027 0.000 0.890 119 L HN 0.309 nan 8.230 nan 0.000 0.432 120 D N -0.102 120.335 120.400 0.061 0.000 2.178 120 D HA -0.115 4.525 4.640 -0.001 0.000 0.202 120 D C 2.369 178.704 176.300 0.058 0.000 0.974 120 D CA 1.047 55.091 54.000 0.073 0.000 0.841 120 D CB -0.116 40.747 40.800 0.104 0.000 0.953 120 D HN 0.311 nan 8.370 nan 0.000 0.478 121 L N 0.567 121.818 121.223 0.047 0.000 2.217 121 L HA -0.082 4.257 4.340 -0.001 0.000 0.211 121 L C 2.792 179.690 176.870 0.048 0.000 1.107 121 L CA 1.166 56.035 54.840 0.049 0.000 0.783 121 L CB -0.636 41.451 42.059 0.047 0.000 0.919 121 L HN 0.062 nan 8.230 nan 0.000 0.442 122 E N 1.427 121.654 120.200 0.044 0.000 2.023 122 E HA -0.278 4.071 4.350 -0.001 0.000 0.196 122 E C 2.075 178.713 176.600 0.064 0.000 1.003 122 E CA 1.781 58.211 56.400 0.050 0.000 0.809 122 E CB -0.575 29.148 29.700 0.038 0.000 0.755 122 E HN 0.498 nan 8.360 nan 0.000 0.449 123 K N 0.786 121.222 120.400 0.059 0.000 2.059 123 K HA -0.196 4.124 4.320 -0.001 0.000 0.212 123 K C 2.707 179.349 176.600 0.070 0.000 1.050 123 K CA 2.017 58.342 56.287 0.064 0.000 0.927 123 K CB -0.379 32.156 32.500 0.059 0.000 0.714 123 K HN 0.501 nan 8.250 nan 0.000 0.447 124 S N 1.311 117.047 115.700 0.060 0.000 2.423 124 S HA -0.242 4.228 4.470 -0.001 0.000 0.238 124 S C 1.544 176.165 174.600 0.035 0.000 1.028 124 S CA 1.668 59.895 58.200 0.047 0.000 1.000 124 S CB -0.369 62.853 63.200 0.036 0.000 0.797 124 S HN 0.572 nan 8.310 nan 0.000 0.487 125 Q N -1.237 118.597 119.800 0.058 0.000 2.106 125 Q HA 0.385 4.724 4.340 -0.001 0.000 0.273 125 Q C 0.941 177.057 176.000 0.193 0.000 0.853 125 Q CA -0.801 55.032 55.803 0.050 0.000 1.118 125 Q CB 0.382 29.103 28.738 -0.027 0.000 1.240 125 Q HN 0.164 nan 8.270 nan 0.000 0.445 126 R N 0.377 120.979 120.500 0.170 0.000 2.115 126 R HA -0.059 4.281 4.340 -0.001 0.000 0.230 126 R C 2.074 178.491 176.300 0.196 0.000 1.111 126 R CA 1.209 57.426 56.100 0.195 0.000 0.976 126 R CB -0.460 29.919 30.300 0.131 0.000 0.870 126 R HN 0.311 nan 8.270 nan 0.000 0.445 127 V N 1.005 121.021 119.914 0.169 0.000 2.287 127 V HA -0.266 3.854 4.120 -0.001 0.000 0.248 127 V C 2.029 178.270 176.094 0.245 0.000 1.053 127 V CA 1.894 64.317 62.300 0.206 0.000 1.027 127 V CB -0.545 31.426 31.823 0.247 0.000 0.646 127 V HN 0.203 nan 8.190 nan 0.000 0.447 128 F N 0.516 120.413 119.950 -0.088 0.000 2.046 128 F HA -0.176 4.351 4.527 -0.000 0.000 0.297 128 F C 1.897 177.632 175.800 -0.108 0.000 1.123 128 F CA 2.415 60.224 58.000 -0.319 0.000 1.199 128 F CB -0.586 37.921 39.000 -0.822 0.000 0.972 128 F HN 0.246 nan 8.300 nan 0.000 0.474 129 F N 0.690 120.692 119.950 0.087 0.000 2.407 129 F HA -0.084 4.442 4.527 -0.001 0.000 0.299 129 F C 2.098 177.876 175.800 -0.037 0.000 1.097 129 F CA 1.087 59.083 58.000 -0.007 0.000 1.422 129 F CB -0.685 38.388 39.000 0.121 0.000 1.067 129 F HN -0.004 nan 8.300 nan 0.000 0.539 130 D N -0.518 119.985 120.400 0.173 0.000 2.123 130 D HA -0.174 4.465 4.640 -0.001 0.000 0.200 130 D C 2.058 178.391 176.300 0.056 0.000 0.976 130 D CA 0.936 55.001 54.000 0.108 0.000 0.831 130 D CB -0.609 40.261 40.800 0.116 0.000 0.974 130 D HN 0.182 nan 8.370 nan 0.000 0.469 131 F N 1.565 121.452 119.950 -0.106 0.000 2.075 131 F HA -0.210 4.316 4.527 -0.001 0.000 0.297 131 F C 2.163 177.790 175.800 -0.288 0.000 1.113 131 F CA 1.004 58.885 58.000 -0.199 0.000 1.218 131 F CB -0.521 38.347 39.000 -0.220 0.000 0.984 131 F HN -0.209 nan 8.300 nan 0.000 0.472 132 V N 1.157 120.782 119.914 -0.483 0.000 2.287 132 V HA -0.349 3.771 4.120 -0.001 0.000 0.248 132 V C 2.626 178.512 176.094 -0.345 0.000 1.053 132 V CA 2.375 64.356 62.300 -0.532 0.000 1.027 132 V CB -0.871 30.686 31.823 -0.442 0.000 0.646 132 V HN 0.361 nan 8.190 nan 0.000 0.447 133 R N -0.242 120.154 120.500 -0.173 0.000 2.105 133 R HA -0.185 4.155 4.340 -0.001 0.000 0.239 133 R C 2.240 178.443 176.300 -0.162 0.000 1.135 133 R CA 1.658 57.693 56.100 -0.107 0.000 0.967 133 R CB -0.086 30.198 30.300 -0.026 0.000 0.861 133 R HN 0.508 nan 8.270 nan 0.000 0.442 134 E N 0.334 120.400 120.200 -0.223 0.000 2.122 134 E HA -0.088 4.262 4.350 -0.001 0.000 0.190 134 E C 1.806 178.235 176.600 -0.284 0.000 0.977 134 E CA 0.704 56.980 56.400 -0.206 0.000 0.820 134 E CB 0.037 29.641 29.700 -0.161 0.000 0.770 134 E HN 0.238 nan 8.360 nan 0.000 0.462 135 K N 0.882 120.991 120.400 -0.485 0.000 2.209 135 K HA -0.024 4.296 4.320 -0.001 0.000 0.204 135 K C 2.274 178.686 176.600 -0.314 0.000 1.048 135 K CA 0.413 56.406 56.287 -0.489 0.000 0.940 135 K CB -0.304 31.721 32.500 -0.792 0.000 0.729 135 K HN 0.192 nan 8.250 nan 0.000 0.451 136 L N 0.787 121.849 121.223 -0.268 0.000 2.191 136 L HA -0.172 4.168 4.340 -0.001 0.000 0.212 136 L C 2.065 178.873 176.870 -0.104 0.000 1.103 136 L CA 1.196 55.940 54.840 -0.160 0.000 0.769 136 L CB -0.332 41.655 42.059 -0.120 0.000 0.908 136 L HN 0.120 nan 8.230 nan 0.000 0.438 137 K N -0.278 120.054 120.400 -0.112 0.000 2.211 137 K HA -0.118 4.201 4.320 -0.001 0.000 0.203 137 K C 1.502 178.063 176.600 -0.065 0.000 1.050 137 K CA 0.930 57.171 56.287 -0.076 0.000 0.945 137 K CB -0.066 32.389 32.500 -0.074 0.000 0.732 137 K HN 0.237 nan 8.250 nan 0.000 0.451 138 D N 0.802 121.151 120.400 -0.086 0.000 2.219 138 D HA -0.067 4.572 4.640 -0.001 0.000 0.205 138 D C 0.634 176.915 176.300 -0.032 0.000 0.970 138 D CA 0.781 54.744 54.000 -0.062 0.000 0.851 138 D CB 0.034 40.785 40.800 -0.081 0.000 0.943 138 D HN 0.148 nan 8.370 nan 0.000 0.488 139 L N 1.132 122.340 121.223 -0.026 0.000 2.418 139 L HA 0.147 4.486 4.340 -0.001 0.000 0.265 139 L C -0.147 176.733 176.870 0.017 0.000 1.143 139 L CA -0.443 54.407 54.840 0.016 0.000 0.809 139 L CB 0.586 42.674 42.059 0.048 0.000 1.124 139 L HN -0.281 nan 8.230 nan 0.000 0.456 140 D N 2.874 123.291 120.400 0.029 0.000 2.456 140 D HA 0.385 5.025 4.640 -0.001 0.000 0.219 140 D C -0.269 176.047 176.300 0.025 0.000 1.126 140 D CA -0.057 53.955 54.000 0.020 0.000 0.890 140 D CB 0.544 41.353 40.800 0.015 0.000 1.025 140 D HN 0.187 nan 8.370 nan 0.000 0.511 141 L N 1.499 122.734 121.223 0.020 0.000 2.395 141 L HA 0.471 4.811 4.340 -0.001 0.000 0.269 141 L C 1.075 177.949 176.870 0.006 0.000 1.133 141 L CA -0.944 53.910 54.840 0.022 0.000 0.812 141 L CB 0.770 42.839 42.059 0.017 0.000 1.125 141 L HN 0.305 nan 8.230 nan 0.000 0.452 142 A N 1.862 124.683 122.820 0.002 0.000 2.448 142 A HA 0.405 4.725 4.320 -0.001 0.000 0.239 142 A C 0.526 178.100 177.584 -0.017 0.000 1.080 142 A CA 0.100 52.131 52.037 -0.011 0.000 0.779 142 A CB 0.011 19.000 19.000 -0.020 0.000 1.026 142 A HN 0.810 nan 8.150 nan 0.000 0.499 143 E N 0.453 120.641 120.200 -0.020 0.000 2.465 143 E HA 0.316 4.666 4.350 -0.001 0.000 0.260 143 E C 0.499 177.081 176.600 -0.029 0.000 0.980 143 E CA 0.465 56.852 56.400 -0.022 0.000 0.927 143 E CB -0.328 29.360 29.700 -0.020 0.000 0.934 143 E HN 0.781 nan 8.360 nan 0.000 0.459 144 D N -0.440 119.942 120.400 -0.029 0.000 2.439 144 D HA -0.167 4.472 4.640 -0.001 0.000 0.172 144 D C 0.156 176.428 176.300 -0.046 0.000 1.026 144 D CA 1.257 55.235 54.000 -0.037 0.000 1.043 144 D CB -1.605 39.170 40.800 -0.041 0.000 1.098 144 D HN 0.537 nan 8.370 nan 0.000 0.467 145 V N 3.224 123.112 119.914 -0.043 0.000 2.352 145 V HA 0.224 4.343 4.120 -0.001 0.000 0.253 145 V C 1.342 177.417 176.094 -0.032 0.000 1.083 145 V CA 0.554 62.828 62.300 -0.044 0.000 0.993 145 V CB 0.546 32.352 31.823 -0.028 0.000 1.111 145 V HN 0.289 nan 8.190 nan 0.000 0.490 146 T N 0.986 115.515 114.554 -0.041 0.000 2.816 146 T HA 0.265 4.614 4.350 -0.001 0.000 0.282 146 T C 0.979 175.660 174.700 -0.033 0.000 0.993 146 T CA -0.495 61.585 62.100 -0.034 0.000 0.994 146 T CB 1.278 70.124 68.868 -0.036 0.000 1.025 146 T HN 0.611 nan 8.240 nan 0.000 0.529 147 E N -0.129 120.053 120.200 -0.030 0.000 2.208 147 E HA -0.103 4.246 4.350 -0.001 0.000 0.193 147 E C 2.064 178.640 176.600 -0.040 0.000 0.988 147 E CA 0.996 57.378 56.400 -0.031 0.000 0.828 147 E CB 0.000 29.680 29.700 -0.034 0.000 0.763 147 E HN 0.911 nan 8.360 nan 0.000 0.478 148 E N 1.298 121.471 120.200 -0.044 0.000 2.028 148 E HA -0.193 4.156 4.350 -0.001 0.000 0.191 148 E C 2.005 178.550 176.600 -0.093 0.000 0.988 148 E CA 1.073 57.440 56.400 -0.055 0.000 0.799 148 E CB -0.109 29.566 29.700 -0.042 0.000 0.755 148 E HN 0.196 nan 8.360 nan 0.000 0.447 149 I N 1.142 121.653 120.570 -0.098 0.000 2.208 149 I HA -0.288 3.881 4.170 -0.001 0.000 0.245 149 I C 2.596 178.643 176.117 -0.117 0.000 1.097 149 I CA 1.036 62.248 61.300 -0.147 0.000 1.363 149 I CB -0.416 37.508 38.000 -0.128 0.000 1.051 149 I HN 0.286 nan 8.210 nan 0.000 0.413 150 A N 0.642 123.434 122.820 -0.046 0.000 1.883 150 A HA -0.234 4.086 4.320 -0.001 0.000 0.217 150 A C 2.242 179.836 177.584 0.016 0.000 1.186 150 A CA 1.680 53.735 52.037 0.030 0.000 0.624 150 A CB -0.823 18.197 19.000 0.034 0.000 0.822 150 A HN 0.368 nan 8.150 nan 0.000 0.444 151 L N -0.335 120.866 121.223 -0.036 0.000 2.056 151 L HA -0.066 4.274 4.340 -0.001 0.000 0.207 151 L C 2.233 179.027 176.870 -0.127 0.000 1.078 151 L CA 2.133 56.954 54.840 -0.032 0.000 0.749 151 L CB -0.545 41.498 42.059 -0.026 0.000 0.901 151 L HN 0.334 nan 8.230 nan 0.000 0.433 152 K N -1.510 118.735 120.400 -0.260 0.000 2.103 152 K HA -0.222 4.097 4.320 -0.001 0.000 0.207 152 K C 2.067 178.163 176.600 -0.839 0.000 1.048 152 K CA 1.658 57.581 56.287 -0.607 0.000 0.930 152 K CB -0.379 31.673 32.500 -0.747 0.000 0.716 152 K HN 0.246 nan 8.250 nan 0.000 0.444 153 F N 1.951 121.526 119.950 -0.625 0.000 2.113 153 F HA -0.025 4.501 4.527 -0.001 0.000 0.297 153 F C 0.959 176.646 175.800 -0.188 0.000 1.103 153 F CA 0.779 58.532 58.000 -0.411 0.000 1.248 153 F CB -0.471 38.384 39.000 -0.241 0.000 0.999 153 F HN -0.168 nan 8.300 nan 0.000 0.475 157 F N 1.374 121.400 119.950 0.125 0.000 2.102 157 F HA -0.091 4.436 4.527 -0.001 0.000 0.298 157 F C 1.971 177.936 175.800 0.275 0.000 1.105 157 F CA 1.808 59.833 58.000 0.043 0.000 1.239 157 F CB -0.762 38.051 39.000 -0.311 0.000 0.991 157 F HN -0.256 nan 8.300 nan 0.000 0.474 158 F N 0.649 120.571 119.950 -0.047 0.000 2.186 158 F HA -0.103 4.423 4.527 -0.001 0.000 0.299 158 F C 2.746 178.512 175.800 -0.057 0.000 1.090 158 F CA 1.122 59.053 58.000 -0.115 0.000 1.307 158 F CB -1.733 37.339 39.000 0.119 0.000 1.019 158 F HN -0.044 nan 8.300 nan 0.000 0.489 159 S N 0.063 115.909 115.700 0.242 0.000 2.368 159 S HA -0.118 4.351 4.470 -0.001 0.000 0.225 159 S C 2.500 177.165 174.600 0.109 0.000 1.030 159 S CA 1.229 59.520 58.200 0.152 0.000 0.999 159 S CB -1.004 62.286 63.200 0.150 0.000 0.844 159 S HN 0.472 nan 8.310 nan 0.000 0.459 160 G N 1.247 110.117 108.800 0.117 0.000 2.394 160 G HA2 -0.158 3.802 3.960 -0.001 0.000 0.214 160 G HA3 -0.158 3.802 3.960 -0.001 0.000 0.214 160 G C 1.207 176.192 174.900 0.142 0.000 1.176 160 G CA 0.474 45.642 45.100 0.114 0.000 0.786 160 G HN 0.426 nan 8.290 nan 0.000 0.533 161 F N 2.160 122.018 119.950 -0.152 0.000 2.043 161 F HA -0.131 4.396 4.527 -0.001 0.000 0.297 161 F C 2.534 178.320 175.800 -0.023 0.000 1.121 161 F CA 2.062 59.967 58.000 -0.158 0.000 1.199 161 F CB -1.008 37.741 39.000 -0.419 0.000 0.968 161 F HN 0.331 nan 8.300 nan 0.000 0.478 162 E N -0.192 120.029 120.200 0.036 0.000 2.086 162 E HA -0.308 4.041 4.350 -0.001 0.000 0.200 162 E C 2.230 178.904 176.600 0.123 0.000 1.012 162 E CA 1.788 58.160 56.400 -0.047 0.000 0.812 162 E CB -0.442 29.202 29.700 -0.094 0.000 0.743 162 E HN 0.616 nan 8.360 nan 0.000 0.453 163 E N 0.474 120.744 120.200 0.117 0.000 2.072 163 E HA -0.166 4.184 4.350 -0.001 0.000 0.191 163 E C 2.056 178.728 176.600 0.121 0.000 0.985 163 E CA 1.173 57.634 56.400 0.103 0.000 0.801 163 E CB 0.220 29.964 29.700 0.073 0.000 0.750 163 E HN 0.100 nan 8.360 nan 0.000 0.452 164 V N 0.581 120.591 119.914 0.160 0.000 2.488 164 V HA -0.204 3.915 4.120 -0.001 0.000 0.246 164 V C 2.080 178.261 176.094 0.145 0.000 1.046 164 V CA 1.701 64.078 62.300 0.127 0.000 1.053 164 V CB -0.771 31.131 31.823 0.130 0.000 0.679 164 V HN 0.378 nan 8.190 nan 0.000 0.458 165 Y N 0.930 121.336 120.300 0.176 0.000 2.081 165 Y HA -0.297 4.253 4.550 -0.000 0.000 0.280 165 Y C 2.230 178.222 175.900 0.154 0.000 1.163 165 Y CA 1.984 60.231 58.100 0.245 0.000 1.135 165 Y CB -0.315 38.271 38.460 0.211 0.000 0.970 165 Y HN 0.136 nan 8.280 nan 0.000 0.498 166 L N -0.082 121.283 121.223 0.237 0.000 1.989 166 L HA -0.273 4.067 4.340 -0.001 0.000 0.211 166 L C 2.739 179.599 176.870 -0.016 0.000 1.071 166 L CA 2.033 56.940 54.840 0.111 0.000 0.749 166 L CB -0.713 41.419 42.059 0.122 0.000 0.890 166 L HN 0.173 nan 8.230 nan 0.000 0.431 167 R N -0.288 120.200 120.500 -0.020 0.000 2.096 167 R HA -0.185 4.154 4.340 -0.001 0.000 0.240 167 R C 2.183 178.387 176.300 -0.159 0.000 1.139 167 R CA 2.265 58.327 56.100 -0.064 0.000 0.952 167 R CB -0.396 29.878 30.300 -0.043 0.000 0.854 167 R HN 0.291 nan 8.270 nan 0.000 0.436 168 T N -0.540 113.838 114.554 -0.293 0.000 2.737 168 T HA -0.109 4.241 4.350 -0.001 0.000 0.265 168 T C 0.991 175.312 174.700 -0.631 0.000 1.038 168 T CA 1.507 63.261 62.100 -0.576 0.000 1.144 168 T CB -0.217 68.044 68.868 -1.012 0.000 0.866 168 T HN 0.336 nan 8.240 nan 0.000 0.434 169 Y N 0.687 120.847 120.300 -0.232 0.000 2.462 169 Y HA 0.340 4.890 4.550 -0.001 0.000 0.253 169 Y C 1.209 177.013 175.900 -0.161 0.000 1.095 169 Y CA -1.096 56.854 58.100 -0.250 0.000 1.283 169 Y CB -0.241 37.931 38.460 -0.480 0.000 1.138 169 Y HN 0.179 nan 8.280 nan 0.000 0.522 170 Q N 1.365 121.152 119.800 -0.022 0.000 2.520 170 Q HA 0.124 4.464 4.340 -0.001 0.000 0.320 170 Q C 1.086 177.094 176.000 0.013 0.000 1.104 170 Q CA 1.167 56.975 55.803 0.008 0.000 1.062 170 Q CB -0.311 28.430 28.738 0.004 0.000 1.005 170 Q HN 0.676 nan 8.270 nan 0.000 0.390 171 G N 4.001 112.819 108.800 0.030 0.000 2.147 171 G HA2 -0.285 3.675 3.960 -0.001 0.000 0.244 171 G HA3 -0.285 3.675 3.960 -0.001 0.000 0.244 171 G C -0.267 174.650 174.900 0.028 0.000 1.005 171 G CA 0.382 45.499 45.100 0.030 0.000 0.713 171 G HN 0.630 nan 8.290 nan 0.000 0.515 172 K N -0.122 120.302 120.400 0.040 0.000 3.098 172 K HA 0.241 4.560 4.320 -0.001 0.000 0.170 172 K C -1.872 174.763 176.600 0.059 0.000 1.106 172 K CA -1.193 55.125 56.287 0.051 0.000 0.864 172 K CB 2.198 34.734 32.500 0.060 0.000 1.047 172 K HN 0.083 nan 8.250 nan 0.000 0.609 173 P HA -0.238 nan 4.420 nan 0.000 0.222 173 P C 1.058 178.353 177.300 -0.008 0.000 1.147 173 P CA 1.259 64.358 63.100 -0.003 0.000 0.790 173 P CB 0.376 32.072 31.700 -0.008 0.000 0.780 174 E N 0.326 120.531 120.200 0.009 0.000 2.106 174 E HA -0.150 4.200 4.350 -0.001 0.000 0.192 174 E C 1.967 178.582 176.600 0.025 0.000 0.984 174 E CA 0.867 57.272 56.400 0.009 0.000 0.806 174 E CB -1.277 28.430 29.700 0.011 0.000 0.750 174 E HN 0.180 nan 8.360 nan 0.000 0.458 175 L N 0.612 121.873 121.223 0.064 0.000 2.095 175 L HA 0.008 4.348 4.340 -0.001 0.000 0.204 175 L C 2.445 179.385 176.870 0.116 0.000 1.080 175 L CA 0.994 55.908 54.840 0.124 0.000 0.759 175 L CB -0.775 41.392 42.059 0.180 0.000 0.914 175 L HN 0.193 nan 8.230 nan 0.000 0.439 176 L N -0.030 121.196 121.223 0.005 0.000 1.989 176 L HA -0.246 4.094 4.340 -0.001 0.000 0.211 176 L C 2.458 179.199 176.870 -0.216 0.000 1.071 176 L CA 2.004 56.621 54.840 -0.372 0.000 0.749 176 L CB -0.828 41.024 42.059 -0.344 0.000 0.890 176 L HN 0.231 nan 8.230 nan 0.000 0.431 177 K N -0.897 119.440 120.400 -0.104 0.000 2.097 177 K HA -0.160 4.159 4.320 -0.001 0.000 0.206 177 K C 2.284 178.860 176.600 -0.041 0.000 1.049 177 K CA 1.689 57.935 56.287 -0.068 0.000 0.933 177 K CB -0.270 32.201 32.500 -0.047 0.000 0.717 177 K HN 0.457 nan 8.250 nan 0.000 0.442 178 R N 1.687 122.176 120.500 -0.018 0.000 2.120 178 R HA -0.081 4.259 4.340 -0.001 0.000 0.234 178 R C 0.900 177.206 176.300 0.011 0.000 1.123 178 R CA 1.800 57.902 56.100 0.004 0.000 0.975 178 R CB -0.872 29.442 30.300 0.023 0.000 0.866 178 R HN 0.169 nan 8.270 nan 0.000 0.446 182 T N 2.277 116.851 114.554 0.035 0.000 2.737 182 T HA -0.103 4.246 4.350 -0.001 0.000 0.269 182 T C 1.834 176.570 174.700 0.059 0.000 1.040 182 T CA 1.229 63.356 62.100 0.046 0.000 1.142 182 T CB -0.131 68.770 68.868 0.055 0.000 0.861 182 T HN 0.018 nan 8.240 nan 0.000 0.456 183 L N 0.674 121.939 121.223 0.070 0.000 2.072 183 L HA 0.087 4.427 4.340 -0.001 0.000 0.205 183 L C 2.504 179.432 176.870 0.097 0.000 1.079 183 L CA 1.215 56.117 54.840 0.104 0.000 0.752 183 L CB -0.762 41.368 42.059 0.119 0.000 0.906 183 L HN 0.074 nan 8.230 nan 0.000 0.436 184 V N -0.182 119.772 119.914 0.066 0.000 2.295 184 V HA -0.284 3.835 4.120 -0.001 0.000 0.246 184 V C 2.618 178.750 176.094 0.063 0.000 1.049 184 V CA 1.825 64.159 62.300 0.058 0.000 1.024 184 V CB -0.493 31.349 31.823 0.031 0.000 0.648 184 V HN 0.570 nan 8.190 nan 0.000 0.447 185 E N 0.678 120.909 120.200 0.052 0.000 2.118 185 E HA -0.266 4.084 4.350 -0.001 0.000 0.195 185 E C 2.010 178.642 176.600 0.054 0.000 0.992 185 E CA 1.990 58.419 56.400 0.049 0.000 0.804 185 E CB -0.315 29.408 29.700 0.039 0.000 0.741 185 E HN 0.675 nan 8.360 nan 0.000 0.458 186 E N -0.548 119.685 120.200 0.055 0.000 2.106 186 E HA -0.127 4.223 4.350 -0.001 0.000 0.192 186 E C 2.099 178.740 176.600 0.067 0.000 0.984 186 E CA 1.295 57.723 56.400 0.046 0.000 0.806 186 E CB 0.070 29.786 29.700 0.028 0.000 0.750 186 E HN 0.171 nan 8.360 nan 0.000 0.458 187 V N 1.396 121.372 119.914 0.103 0.000 2.358 187 V HA -0.262 3.857 4.120 -0.001 0.000 0.246 187 V C 2.077 178.263 176.094 0.154 0.000 1.047 187 V CA 1.694 64.096 62.300 0.170 0.000 1.035 187 V CB -0.373 31.573 31.823 0.205 0.000 0.658 187 V HN 0.182 nan 8.190 nan 0.000 0.452 188 K N -0.179 120.290 120.400 0.114 0.000 2.009 188 K HA -0.121 4.198 4.320 -0.001 0.000 0.210 188 K C 1.082 177.733 176.600 0.086 0.000 1.049 188 K CA 1.074 57.422 56.287 0.102 0.000 0.929 188 K CB -0.400 32.147 32.500 0.078 0.000 0.714 188 K HN 0.303 nan 8.250 nan 0.000 0.440 192 R N 0.367 120.876 120.500 0.015 0.000 2.092 192 R HA 0.046 4.385 4.340 -0.001 0.000 0.231 192 R C 1.977 178.218 176.300 -0.099 0.000 1.119 192 R CA 1.806 57.882 56.100 -0.040 0.000 0.970 192 R CB -0.222 30.076 30.300 -0.004 0.000 0.864 192 R HN 0.293 nan 8.270 nan 0.000 0.440 193 I N 0.768 121.288 120.570 -0.082 0.000 2.226 193 I HA -0.313 3.857 4.170 -0.001 0.000 0.245 193 I C 2.150 178.184 176.117 -0.137 0.000 1.100 193 I CA 1.373 62.617 61.300 -0.094 0.000 1.374 193 I CB -0.212 37.740 38.000 -0.080 0.000 1.057 193 I HN 0.160 nan 8.210 nan 0.000 0.413 194 L N 0.424 121.541 121.223 -0.176 0.000 2.027 194 L HA -0.238 4.101 4.340 -0.001 0.000 0.206 194 L C 2.648 179.207 176.870 -0.518 0.000 1.074 194 L CA 1.458 56.171 54.840 -0.211 0.000 0.745 194 L CB -0.581 41.420 42.059 -0.096 0.000 0.898 194 L HN 0.195 nan 8.230 nan 0.000 0.433 195 K N 0.637 120.484 120.400 -0.922 0.000 2.063 195 K HA -0.276 4.043 4.320 -0.001 0.000 0.208 195 K C 2.248 178.580 176.600 -0.447 0.000 1.048 195 K CA 1.828 57.430 56.287 -1.141 0.000 0.928 195 K CB -0.010 32.017 32.500 -0.789 0.000 0.713 195 K HN 0.111 nan 8.250 nan 0.000 0.442 196 K N -0.059 120.182 120.400 -0.266 0.000 2.062 196 K HA -0.036 4.283 4.320 -0.001 0.000 0.205 196 K C 0.985 177.518 176.600 -0.111 0.000 1.051 196 K CA 1.016 57.217 56.287 -0.142 0.000 0.941 196 K CB -0.245 32.197 32.500 -0.096 0.000 0.719 196 K HN 0.240 nan 8.250 nan 0.000 0.440 200 K N 0.000 120.401 120.400 0.002 0.000 2.780 200 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 200 K CA 0.000 56.284 56.287 -0.005 0.000 0.838 200 K CB 0.000 32.498 32.500 -0.003 0.000 1.064 200 K HN 0.000 nan 8.250 nan 0.000 0.543